2-(Isopropylamino)ethanol

Introduction

CAS No. :	109-56-8	MDL No. :	MFCD00041755
Formula :	C5H13NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RILLZYSZSDGYGV-UHFFFAOYSA-N
M.W :	103.16	Pubchem ID :	7994
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	30.11
TPSA :	32.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	-0.09
Log Po/w (WLOGP) :	-0.02
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	0.03
Consensus Log Po/w :	0.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.22
Solubility :	61.5 mg/ml ; 0.596 mol/l
Class :	Very soluble
Log S (Ali) :	-0.14
Solubility :	75.6 mg/ml ; 0.732 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.92
Solubility :	12.5 mg/ml ; 0.122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.0

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P332+P313-P362+P364-P370+P378-P403+P235-P501	UN#:	3082
Hazard Statements:	H302-H315-H318	Packing Group:	Ⅲ
GHS Pictogram:

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